(1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

C16H22O4 — CID 170990188

IUPAC(1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/C=C/[C@]12OC[C@H](C)[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-16-14-13(12(2)9-19-16)18-10-15(14,17)11-20-16/h3-8,12-14,17H,9-11H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13-,14+,15-,16-/m0/s1
InChIKeyULKBZYCWYBXPQZ-GIIBARPTSA-N
MW278.35 g/mol
LogP1.81
Rot. Bonds3

About (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol

(1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (PubChem CID 170990188) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.

Molecular Properties

Compound Name(1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
PubChem CID170990188
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
SMILESC/C=C/C=C/C=C/[C@]12OC[C@H](C)[C@@H]3OC[C@](O)(CO1)[C@@H]32
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-16-14-13(12(2)9-19-16)18-10-15(14,17)11-20-16/h3-8,12-14,17H,9-11H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13-,14+,15-,16-/m0/s1
InChIKeyULKBZYCWYBXPQZ-GIIBARPTSA-N
XLogP1.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The IUPAC name of (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol (CID 170990188) is (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol.
What is the SMILES notation for (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The canonical SMILES for (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is C/C=C/C=C/C=C/[C@]12OC[C@H](C)[C@@H]3OC[C@](O)(CO1)[C@@H]32.
What is the InChIKey of (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
The InChIKey is ULKBZYCWYBXPQZ-GIIBARPTSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-7-8-16-14-13(12(2)9-19-16)18-10-15(14,17)11-20-16/h3-8,12-14,17H,9-11H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol?
(1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol has a molecular weight of 278.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,10S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-10-methyl-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol is sourced from PubChem (CID 170990188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).